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Rhodamine 110
CAS: 13558-31-1 | C20H15ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13558-31-1
Molecular Formula:
C20H15ClN2O3
Molecular Mass:
366.80 g/mol
Names and Synonyms:
Rhodamine 110
Xanthylium, 3,6-diamino-9-(2-carboxyphenyl)-, chloride (1:1)
Benzoic acid, 2-(6-amino-3-imino-3H-xanthen-9-yl)-, monohydrochloride
Benzoic acid, o-(6-amino-3-imino-3H-xanthen-9-yl)-, monohydrochloride
Xanthylium, 3,6-diamino-9-(2-carboxyphenyl)-, chloride
Rhodamine 110
Rhodamine 560
Rhodamine N
RH 110
R 110
Rhodamine 110 chloride
Identifiers:
SMILES:
Cl.Nc1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)cc3[o+]c2c1
InChI:
InChI=1S/C20H14N2O3.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10H,21-22H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.80 g/mol | CAS Common Chemistry |
| 366.8040000000001 g/mol | RDKit | |
| 366.07712002000005 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(O)C=1C=CC=CC1C=2C=3C=CC(N)=CC3[O+]=C4C=C(N)C=CC42 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14N2O3.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10H,21-22H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MYIOYATURDILJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Rhodamine 110 | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 103.47 Ų | RDKit |
| LogP | 3.4838000000000013 | RDKit |
| Molar Refractivity | 103.96630000000002 | RDKit |
